(2E,4Z)-5-(4-chlorophenyl)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-(4-piperidin-1-ylphenyl)penta-2,4-dienamide

C31H30ClN3O3 — CID 87598497

About (2E,4Z)-5-(4-chlorophenyl)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-(4-piperidin-1-ylphenyl)penta-2,4-dienamide

(2E,4Z)-5-(4-chlorophenyl)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-(4-piperidin-1-ylphenyl)penta-2,4-dienamide (PubChem CID 87598497) has the molecular formula C31H30ClN3O3 and a molecular weight of 528.05 g/mol. Its IUPAC name is (2E,4Z)-5-(4-chlorophenyl)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-(4-piperidin-1-ylphenyl)penta-2,4-dienamide.

Molecular Properties

• Compound Name: (2E,4Z)-5-(4-chlorophenyl)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-(4-piperidin-1-ylphenyl)penta-2,4-dienamide
• PubChem CID: 87598497
• Molecular Formula: C31H30ClN3O3
• Molecular Weight: 528.05 g/mol
• Exact Mass: 527.20
• IUPAC Name: (2E,4Z)-5-(4-chlorophenyl)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-(4-piperidin-1-ylphenyl)penta-2,4-dienamide
• SMILES: O=C(/C=C/C=C(\c1ccc(Cl)cc1)c1ccc(N2CCCCC2)cc1)Nc1cccc2c1CC(O)C(=O)N2
• InChI: InChI=1S/C31H30ClN3O3/c32-23-14-10-21(11-15-23)25(22-12-16-24(17-13-22)35-18-2-1-3-19-35)6-4-9-30(37)33-27-7-5-8-28-26(27)20-29(36)31(38)34-28/h4-17,29,36H,1-3,18-20H2,(H,33,37)(H,34,38)/b9-4+,25-6+
• InChIKey: NNGQPOXQJJVLNX-OEMPDITHSA-N
• XLogP: 5.81
• TPSA: 81.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.05
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-5-(4-chlorophenyl)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-(4-piperidin-1-ylphenyl)penta-2,4-dienamide?

The IUPAC name of (2E,4Z)-5-(4-chlorophenyl)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-(4-piperidin-1-ylphenyl)penta-2,4-dienamide (CID 87598497) is (2E,4Z)-5-(4-chlorophenyl)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-(4-piperidin-1-ylphenyl)penta-2,4-dienamide.

What is the SMILES notation for (2E,4Z)-5-(4-chlorophenyl)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-(4-piperidin-1-ylphenyl)penta-2,4-dienamide?

The canonical SMILES for (2E,4Z)-5-(4-chlorophenyl)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-(4-piperidin-1-ylphenyl)penta-2,4-dienamide is O=C(/C=C/C=C(\c1ccc(Cl)cc1)c1ccc(N2CCCCC2)cc1)Nc1cccc2c1CC(O)C(=O)N2.

What is the InChIKey of (2E,4Z)-5-(4-chlorophenyl)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-(4-piperidin-1-ylphenyl)penta-2,4-dienamide?

The InChIKey is NNGQPOXQJJVLNX-OEMPDITHSA-N. The full InChI is InChI=1S/C31H30ClN3O3/c32-23-14-10-21(11-15-23)25(22-12-16-24(17-13-22)35-18-2-1-3-19-35)6-4-9-30(37)33-27-7-5-8-28-26(27)20-29(36)31(38)34-28/h4-17,29,36H,1-3,18-20H2,(H,33,37)(H,34,38)/b9-4+,25-6+.

What are the key properties of (2E,4Z)-5-(4-chlorophenyl)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-(4-piperidin-1-ylphenyl)penta-2,4-dienamide?

(2E,4Z)-5-(4-chlorophenyl)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-(4-piperidin-1-ylphenyl)penta-2,4-dienamide has a molecular weight of 528.05 g/mol, XLogP of 5.81, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4Z)-5-(4-chlorophenyl)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-(4-piperidin-1-ylphenyl)penta-2,4-dienamide is sourced from PubChem (CID 87598497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).